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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -38.0371016 | -38.3885611 | 0.3514595 | 0.0000000 | 38.3885611 | ||||||
cm-1 | 3197.2 | 3621.3 | -424.1 | ||||||||
eV | -1035.042 | 0.396 | -1034.646 | -1044.606 | 0.449 | -1044.157 | 9.564 | -0.053 | 9.511 | 0.000 | 1044.606 |